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CAS No.: | 15506-53-3 |
---|---|
Name: | cyclobutane-1,3-dione |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C4H4O2 |
Molecular Weight: | 84.0746 |
Synonyms: | Cyclobutane-1,3-dione; |
Density: | 1.314 g/cm3 |
Melting Point: | 119-120 °C |
Boiling Point: | 226.9 °C at 760 mmHg |
Flash Point: | 82.2 °C |
PSA: | 34.14000 |
LogP: | -0.08160 |
3-t-Butoxycyclobutenone
cyclobutane-1,3-dione
Conditions | Yield |
---|---|
With trifluoroacetic acid at -10 - 15℃; for 3h; | 88% |
Conditions | Yield |
---|---|
beim Stehen; |
Conditions | Yield |
---|---|
at 130 - 135℃; |
3-ethoxy-2-cyclobuten-1-one
cyclobutane-1,3-dione
Conditions | Yield |
---|---|
With hydrogenchloride |
cyclobutane-1,3-dione
Conditions | Yield |
---|---|
With sulfuric acid |
1,1,3,3-tetramethoxycyclobutane
cyclobutane-1,3-dione
Conditions | Yield |
---|---|
In water formic acid; ethyl acetate |
B
cyclobutane-1,3-dione
Conditions | Yield |
---|---|
In ethyl acetate | 96.7% |
cyclobutane-1,3-dione
2-cyclobuten-1-one
Conditions | Yield |
---|---|
With chlorine In tetrachloromethane | 90% |
2-hydroxy-3-butene
cyclobutane-1,3-dione
1-methylprop-2-enyl 3-oxobutanoate
Conditions | Yield |
---|---|
With dmap In diethyl ether for 15h; Ambient temperature; | 87% |
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The 1,3-Cyclobutanedione, its CAS registry number is 15506-53-3. This chemical's molecular formula is C4H4O2 and molecular weight is 84.07. What's more, its IUPAC name is Cyclobutane-1,3-dione.
Physical properties of 1,3-Cyclobutanedione are: (1)ACD/LogP: -1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.64; (4)ACD/LogD (pH 7.4): -1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.05; (8)ACD/KOC (pH 7.4): 2.03; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 18.7 cm3; (15)Molar Volume: 63.9 cm3; (16)Polarizability: 7.41×10-24 cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 46.34 kJ/mol; (21)Boiling Point: 226.9 °C at 760 mmHg; (22)Vapour Pressure: 0.08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(=O)CC1=O
(2)InChI: InChI=1S/C4H4O2/c5-3-1-4(6)2-3/h1-2H2
(3)InChIKey: PZQGSZRQKQZCOJ-UHFFFAOYSA-N